N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfanylpropanamide

C21H23N3O2S — CID 1304100

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C21H23N3O2S/c1-15-9-11-18(12-10-15)27-14-13-19(25)22-20-16(2)23(3)24(21(20)26)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,22,25)
InChIKeyREQZMLMFOQHOLX-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.91
Rot. Bonds6

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfanylpropanamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfanylpropanamide (PubChem CID 1304100) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfanylpropanamide
PubChem CID1304100
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfanylpropanamide
SMILESCc1ccc(SCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
InChIInChI=1S/C21H23N3O2S/c1-15-9-11-18(12-10-15)27-14-13-19(25)22-20-16(2)23(3)24(21(20)26)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,22,25)
InChIKeyREQZMLMFOQHOLX-UHFFFAOYSA-N
XLogP3.91
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfanylpropanamide (CID 1304100) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfanylpropanamide is Cc1ccc(SCCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfanylpropanamide?
The InChIKey is REQZMLMFOQHOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-15-9-11-18(12-10-15)27-14-13-19(25)22-20-16(2)23(3)24(21(20)26)17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,22,25).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfanylpropanamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfanylpropanamide has a molecular weight of 381.50 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(4-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 1304100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).